New Journal of Chemistry · 2020 · 45 citations · 42 references
Natural SciencesMaterials SciencePhysicsComputational ChemistryMaterials ChemistryPhysical ChemistryAb Initio MethodsDensity Functional TheoryElectronic Band StructureElectronic StructureElectronic Structure Of SolidsOptical Properties Of SolidsElectronic Structure AnalysisElectronic Structure SimulationOptical PropertiesOxide Electronic StructureOxide StructureValence Electronic Structure
Herein is presented a theoretical study of the electronic structure and optical properties of six vanadium oxides: Sr<sub>2</sub>V<sub>2</sub>O<sub>7</sub>, Ba<sub>2</sub>V<sub>2</sub>O<sub>7</sub>, Ca<sub>2</sub>VO<sub>4</sub>Cl, Sr<sub>2</sub>VO<sub>4</sub>Cl, Mg<sub>3</sub>V<sub>2</sub>O<sub>8</sub> and Zn<sub>3</sub>V<sub>2</sub>O<sub>8</sub>.
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Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
Natural Sciences, Chemistry, Physics +16